return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CH2BH (methyleneborane)

using model chemistry: QCISD/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD/3-21G*
 hartrees
Energy at 0K-64.030830
Energy at 298.15K-64.032125
HF Energy-63.866834
Nuclear repulsion energy23.598340
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at QCISD/3-21G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3109 2988 5.93      
2 A1 2812 2703 17.01      
3 A1 1513 1454 37.84      
4 A1 1341 1288 1.71      
5 B1 807 775 96.12      
6 B1 598 575 0.24      
7 B2 3174 3051 0.02      
8 B2 967 930 57.24      
9 B2 518 497 1.79      

Unscaled Zero Point Vibrational Energy (zpe) 7419.4 cm-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 7130.8 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at QCISD/3-21G*
ABC
9.86150 0.92624 0.84671

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.602
B2 0.000 0.000 -0.801
H3 0.000 0.921 1.191
H4 0.000 -0.921 1.191
H5 0.000 0.000 -1.986

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5
C11.40341.09331.09332.5881
B21.40342.19512.19511.1847
H31.09332.19511.84183.3081
H41.09332.19511.84183.3081
H52.58811.18473.30813.3081

picture of methyleneborane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 B2 H5 180.000 B2 C1 H3 122.612
B2 C1 H4 122.612 H4 C1 H3 114.776
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability